Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	A first-principles investigation of halogen doped diamond and its application to quantum technologies
Δημιουργός/Συγγραφέας:	Filippatos, Petros-Panagis Chroneos, Alexander Kelaidis, Nikolaos
Ημερομηνία:	2025
Γλώσσα:	Αγγλικά
ISSN:	0021-8979 1089-7550
DOI:	10.1063/5.0279139
Περίληψη:	Defect centers in diamond have attracted considerable attention for the development of emerging quantum technologies, for example, quantum sensors and spin qubits. Nitrogen vacancy (NV) is the most well-studied and utilized defect; however, its relatively high zero phonon line (ZPL) is responsible for optical losses and limiting efficiency. Here, we focus on the halogen doping in diamond, employing the strongly constrained and appropriately normed meta-generalized gradient approximation functional to investigate the thermodynamic and electronic properties of these defects. We analyzed all stable charge states at their lowest energy spin state and identified qubit candidates with paramagnetic ground states and optically addressable transitions, suitable for quantum applications. We focus on the fluorine substitutional defect at negative charge (FC−1), which we found as a promising spin-defect that has not been extensively investigated before. We predict that it has a triplet ground state and a ZPL much lower compared to the NV center that falls into the desired telecommunication range. To describe its qubit operation protocol, we calculate the zero-field splitting and the hyperfine tensors. The present findings suggest that Fc has very promising properties and could be a viable alternative to traditional qubits in diamond.
Τίτλος πηγής δημοσίευσης:	Journal of Applied Physics
Τόμος/Κεφάλαιο:	138
Τεύχος:	9
Θεματική Κατηγορία:	[EL] Νανοτεχνολογία[EN] Nanotechnology [EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	density functional theory potential energy surfaces zero field splitting crystallographic defects hyperfine structure quantum computing quantum information telecommunications doping
Χρηματοδότης:	National Infrastructures for Research and Technology S.A. (GRNET S.A.)
Αναγνωριστικό χρηματοδοτικού προγράμματος:	pr017021
Κάτοχος πνευματικών δικαιωμάτων:	© 2025 Author(s).
Όροι και προϋποθέσεις δικαιωμάτων:	All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.1063/5.0279139
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο